methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

C26H25F3N4O6 — CID 155867213

IUPACmethyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccnn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4O4.C2HF3O2/c1-27-21(7-10-26-27)22(29)28-15-24(8-11-32-12-9-24)18-13-16(4-6-20(18)28)17-3-5-19(25-14-17)23(30)31-2;3-2(4,5)1(6)7/h3-7,10,13-14H,8-9,11-12,15H2,1-2H3;(H,6,7)
InChIKeyQLMAKRRVRXJWSP-UHFFFAOYSA-N
MW546.50 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155867213) has the molecular formula C26H25F3N4O6 and a molecular weight of 546.50 g/mol. Its IUPAC name is methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155867213
Molecular FormulaC26H25F3N4O6
Molecular Weight546.50 g/mol
Exact Mass546.17
IUPAC Namemethyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccnn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4O4.C2HF3O2/c1-27-21(7-10-26-27)22(29)28-15-24(8-11-32-12-9-24)18-13-16(4-6-20(18)28)17-3-5-19(25-14-17)23(30)31-2;3-2(4,5)1(6)7/h3-7,10,13-14H,8-9,11-12,15H2,1-2H3;(H,6,7)
InChIKeyQLMAKRRVRXJWSP-UHFFFAOYSA-N
XLogP3.61
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 155867213) is methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccnn2C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QLMAKRRVRXJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4.C2HF3O2/c1-27-21(7-10-26-27)22(29)28-15-24(8-11-32-12-9-24)18-13-16(4-6-20(18)28)17-3-5-19(25-14-17)23(30)31-2;3-2(4,5)1(6)7/h3-7,10,13-14H,8-9,11-12,15H2,1-2H3;(H,6,7).
What are the key properties of methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 546.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-methylpyrazole-3-carbonyl)spiro[2H-indole-3,4'-oxane]-5-yl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).